CAS RN: 845870-47-5
3-ETHYLSULFONYLPHENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-192158
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
845870-47-5 / (3-ethylsulfonylphenyl)boronic acid
Basic Information
CAS
845870-47-5
Multi CAS
Yes
Molecular Formula
BC8H11O4S
Molecular Weight
214.050000
Exact Mass
214.047110
InChI
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
YGPHBSVMNUNGBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.99
TPSA
74.6
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.84
Consensus LogP
-0.81
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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